N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 734819
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCc1c(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)cc(n1Cc1ccc(o1)C)C
• InChI: InChI=1S/C25H35N3O3/c1-4-21-24(23(29)14-17(2)28(21)16-20-11-10-18(3)31-20)25(30)26-15-19-8-7-13-27-12-6-5-9-22(19)27/h10-11,14,19,22H,4-9,12-13,15-16H2,1-3H3,(H,26,30)/t19-,22+/m0/s1
• InChIKey: AIYHPTUFMQYWFF-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07745331
• LogD (pH = 7.4): 1.5973533
• Log P: 3.0108218
• 摩尔折射率: 126.0022 cm^3
• 极化性: 47.06172 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.6
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5